Information card for entry 4514193

Structure parameters

• Formula: C37.21 H40.41 Cl2.41 Cu I N6
• Calculated formula: C37.2095 H40.419 Cl2.419 Cu I N6
• Title of publication: Half-Sandwich Ruthenium Catalyst Bearing an Enantiopure Primary Amine Tethered to an N-Heterocyclic Carbene for Ketone Hydrogenation
• Authors of publication: Wan, Kai Y.; Sung, Molly M. H.; Lough, Alan J.; Morris, Robert H.
• Journal of publication: ACS Catalysis
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 10
• Pages of publication: 6827
• a: 16.9652 ± 0.0006 Å
• b: 19.7318 ± 0.0008 Å
• c: 24.8974 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8334.5 ± 0.6 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0677
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1367
• Weighted residual factors for all reflections included in the refinement: 0.1484
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No